Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules

A LCAO-MO (linear combination of atomic orbitals–molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules. Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of ${10}^{\mathrm{-}5}$–${10}^{\mathrm{-}6}$. The details of the method as well as first results are presented here.